[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate

C24H34O5 — CID 163040440

IUPAC[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)CC[C@@H]2Cc3occ(C)c3C[C@@]21C
InChIInChI=1S/C24H34O5/c1-7-15(4)23(26)29-22-19(28-21(25)10-14(2)3)9-8-17-11-20-18(12-24(17,22)6)16(5)13-27-20/h7,13-14,17,19,22H,8-12H2,1-6H3/t17-,19+,22+,24+/m1/s1
InChIKeyKBUUBOOGAZPPCR-YQOCOVSOSA-N
MW402.53 g/mol
LogP4.94
Rot. Bonds5

About [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate

[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate (PubChem CID 163040440) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate
PubChem CID163040440
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)CC[C@@H]2Cc3occ(C)c3C[C@@]21C
InChIInChI=1S/C24H34O5/c1-7-15(4)23(26)29-22-19(28-21(25)10-14(2)3)9-8-17-11-20-18(12-24(17,22)6)16(5)13-27-20/h7,13-14,17,19,22H,8-12H2,1-6H3/t17-,19+,22+,24+/m1/s1
InChIKeyKBUUBOOGAZPPCR-YQOCOVSOSA-N
XLogP4.94
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
CID 101267856
[(4aS,5R,6S,7S,8aS)-3,4a,5-trimethyl-6-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] 2-methylbut-2-enoate
CID 162957906
[(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate
CID 162876583
3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
CID 163033032
[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163022414
[6-acetyloxy-5-(hydroxymethyl)-3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162883291
(4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 163019282
[(4S,4aS,5R,6S,8aS)-4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163019284
[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 5317196
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl) 2-methylbut-2-enoate
CID 75051981
[3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162881892
[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
CID 10598852

Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate?
The IUPAC name of [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate (CID 163040440) is [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)CC[C@@H]2Cc3occ(C)c3C[C@@]21C.
What is the InChIKey of [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate?
The InChIKey is KBUUBOOGAZPPCR-YQOCOVSOSA-N. The full InChI is InChI=1S/C24H34O5/c1-7-15(4)23(26)29-22-19(28-21(25)10-14(2)3)9-8-17-11-20-18(12-24(17,22)6)16(5)13-27-20/h7,13-14,17,19,22H,8-12H2,1-6H3/t17-,19+,22+,24+/m1/s1.
What are the key properties of [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate?
[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate has a molecular weight of 402.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163040440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).